4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

C18H17N5O2 — CID 70706711

IUPAC4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCCc1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cn1
InChIInChI=1S/C18H17N5O2/c1-2-16-20-10-14(11-21-16)18(25)22-7-8-23(17(24)12-22)15-5-3-13(9-19)4-6-15/h3-6,10-11H,2,7-8,12H2,1H3
InChIKeyBGUDQTXBAITQKI-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.40
Rot. Bonds3

About 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 70706711) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
PubChem CID70706711
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
SMILESCCc1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cn1
InChIInChI=1S/C18H17N5O2/c1-2-16-20-10-14(11-21-16)18(25)22-7-8-23(17(24)12-22)15-5-3-13(9-19)4-6-15/h3-6,10-11H,2,7-8,12H2,1H3
InChIKeyBGUDQTXBAITQKI-UHFFFAOYSA-N
XLogP1.40
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(4-cyanophenyl)-3-oxopiperazine-1-carbonyl]phenoxy]acetamide
CID 70786885
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
4-[4-[2-hydroxy-5-(tetrazol-1-yl)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
CID 70753051
1-(4-methylphenyl)-4-(4-methylsulfanylbenzoyl)piperazin-2-one
CID 70756809
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
CID 133336956
1-(4-methylphenyl)-4-(2-pyrazin-2-ylacetyl)piperazin-2-one
CID 70743066
methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
CID 54368816
4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
CID 70763038
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
4-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 171929022
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70717844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile (CID 70706711) is 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile is CCc1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cn1.
What is the InChIKey of 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is BGUDQTXBAITQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-16-20-10-14(11-21-16)18(25)22-7-8-23(17(24)12-22)15-5-3-13(9-19)4-6-15/h3-6,10-11H,2,7-8,12H2,1H3.
What are the key properties of 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile?
4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 70706711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).